Zobrazeno 1 - 10
of 40
pro vyhledávání: '"Andriy O. Lyakhov"'
Autor:
Maddury Somayazulu, Alexander F. Goncharov, Vitali B. Prakapenka, Artem R. Oganov, Elissaios Stavrou, Qiang Zhu, Weiwei Zhang, Salah Eddine Boulfelfel, Andriy O. Lyakhov, Zuzana Konôpková
Publikováno v:
Science 342(6165), 1502-1505 (2013). doi:10.1126/science.1244989
Science 342(6165), 1502 - 1505 (2013). doi:10.1126/science.1244989
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. As a result of the large electronegativity difference between Na and Cl atoms, it has highly ionic
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. As a result of the large electronegativity difference between Na and Cl atoms, it has highly ionic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8a92752a14ca93f78815b635df3bb54
https://doi.org/10.1126/science.1244989
https://doi.org/10.1126/science.1244989
Publikováno v:
Computer Physics Communications. 184:1172-1182
a b s t r a c t We present new developments of the evolutionary algorithm USPEX for crystal structure prediction and its adaptation to cluster structure prediction. We show how to generate randomly symmetric structures, and how to introduce 'smart' v
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c9e6bc84cbebcde2c5c6dae1ba8558a
https://doi.org/10.1016/j.cpc.2012.12.009
https://doi.org/10.1016/j.cpc.2012.12.009
Publikováno v:
Nature Chemistry. 5:61-65
Xenon, which is quite inert under ambient conditions, may become reactive under pressure. The possibility of formation of stable xenon oxides and silicates in the interior of the Earth could explain the atmospheric missing xenon paradox. Using the ab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a84307aaf6d4545104cf13e2f590107c
https://doi.org/10.1038/nchem.1497
https://doi.org/10.1038/nchem.1497
Publikováno v:
Modern Methods of Crystal Structure Prediction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8322a3b135965a3a9a58fb7aeb55b0b8
https://doi.org/10.1002/9783527632831.ch7
https://doi.org/10.1002/9783527632831.ch7
Publikováno v:
Computer Physics Communications. 181:1623-1632
Evolutionary crystal structure prediction proved to be a powerful approach in discovering new materials. Certain limitations are encountered for systems with a large number of degrees of freedom (“large systems”) and complex energy landscapes (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::775136a5b0b18c238dbb62e11d05bf7c
https://doi.org/10.1016/j.cpc.2010.06.007
https://doi.org/10.1016/j.cpc.2010.06.007
Autor:
Andriy O. Lyakhov, Artem R. Oganov
Publikováno v:
Journal of Superhard Materials. 32:143-147
Recent studies have shown that hardness, a complex property, can be calculated using very simple approaches or even analytical formulae. These form the basis for evaluating controversial experimental results (as we illustrate for TiO2-cotunnite) and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ddeee9c7f743ae5a81a886c6777f2338
https://doi.org/10.3103/s1063457610030019
https://doi.org/10.3103/s1063457610030019
Autor:
Guoying Gao, Peifang Li, Guangtian Zou, Tian Cui, Hui Wang, Yanming Ma, Zhenwei Li, Aitor Bergara, Andriy O. Lyakhov, Artem R. Oganov, Toshiaki Iitaka
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
4 páginas, 3 figuras.-- et al.
There is great interest in the exploration of hydrogen-rich compounds upon strong compression where they can become superconductors. Stannane (SnH4) has been proposed to be a potential high-temperature superconduc
There is great interest in the exploration of hydrogen-rich compounds upon strong compression where they can become superconductors. Stannane (SnH4) has been proposed to be a potential high-temperature superconduc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00059d657d4ffa8ff7faad5406ee6528
https://doi.org/10.1073/pnas.0908342107
https://doi.org/10.1073/pnas.0908342107
Publikováno v:
Reviews in mineralogy and geochemistry 71 (2010): 271–298. doi:10.2138/rmg.2010.71.13
info:cnr-pdr/source/autori:Oganov, A.R.; Ma, Y.; Lyakhov, A.O.; Valle, M.; Gatti, C./titolo:Evolutionary Crystal Structure Prediction as a method for the Discovery of Minerals and Materials/doi:10.2138%2Frmg.2010.71.13/rivista:Reviews in mineralogy and geochemistry/anno:2010/pagina_da:271/pagina_a:298/intervallo_pagine:271–298/volume:71
info:cnr-pdr/source/autori:Oganov, A.R.; Ma, Y.; Lyakhov, A.O.; Valle, M.; Gatti, C./titolo:Evolutionary Crystal Structure Prediction as a method for the Discovery of Minerals and Materials/doi:10.2138%2Frmg.2010.71.13/rivista:Reviews in mineralogy and geochemistry/anno:2010/pagina_da:271/pagina_a:298/intervallo_pagine:271–298/volume:71
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed crystal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51d11d6999fbdf56e2b2e11913650bb7
https://doi.org/10.2138/rmg.2010.71.13
https://doi.org/10.2138/rmg.2010.71.13
Publikováno v:
Eva Zurek
From detailed assessments of electronic structure, we find that a combination of significantly quantal elements, six of seven atoms being hydrogen, becomes a stable metal at a pressure approximately 1/4 of that required to metalize pure hydrogen itse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d1c6379a324504b8623049edd8e343d
https://doi.org/10.1073/pnas.0908262106
https://doi.org/10.1073/pnas.0908262106
Autor:
Andriy O. Lyakhov, Lidunka Vočadlo, Ian G. Wood, Colin W. Glass, G. David Price, Alexander S. Côté, John P. Brodholt, Shigeaki Ono, Artem R. Oganov
Publikováno v:
Earth and Planetary Science Letters. 272:481-487
Iron sulfide (FeS) was investigated using first-principles calculations up to a pressure of 400 GPa. A number Of new phase transitions were found. An antiferromagnetic MnP-type structure, FeS 11, was confirmed to be stable at low pressures, whereas a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::140ca0ed31193043a4d277bf1f3f7350
https://doi.org/10.1016/j.epsl.2008.05.017
https://doi.org/10.1016/j.epsl.2008.05.017